data_15312 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of NusB from Aquifex Aeolicus ; _BMRB_accession_number 15312 _BMRB_flat_file_name bmr15312.str _Entry_type original _Submission_date 2007-06-18 _Accession_date 2007-06-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Das Ranabir . . 2 Loss Sandra . . 3 Li Jess . . 4 Tarasov Sergey . . 5 Wingfield Paul . . 6 Waugh David S. . 7 Byrd Robert A. . 8 Altieri Amanda S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 856 "13C chemical shifts" 656 "15N chemical shifts" 143 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-02-28 original BMRB . stop_ _Original_release_date 2007-06-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural biophysics of the NusB:NusE antitermination complex ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18177898 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Das Ranabir . . 2 Loss Sandra . . 3 Li Jess . . 4 Waugh David S. . 5 Tarasov Sergey . . 6 Wingfield Paul . . 7 Byrd Robert A. . 8 Altieri Amanda S. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 376 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 705 _Page_last 720 _Year 2008 _Details . loop_ _Keyword Antitermination NusB stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Aquifex NusB monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Aquifex NusB monomer' $NusB stop_ _System_molecular_weight 17000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function Antitermination stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NusB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NusB _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 148 _Mol_residue_sequence ; MRYRKGARDTAFLVLYRWDL RGENPGELFKEVVEEKNIKN KDAYEYAKKLVDTAVRHIEE IDSIIEKHLKGWSIDRLGYV ERNALRLGVAELIFLKSKEP GRVFIDIVDLVKKYADEKAG KFVNGVLSAIYKAYITSSKE EKPSLKSE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 TYR 4 ARG 5 LYS 6 GLY 7 ALA 8 ARG 9 ASP 10 THR 11 ALA 12 PHE 13 LEU 14 VAL 15 LEU 16 TYR 17 ARG 18 TRP 19 ASP 20 LEU 21 ARG 22 GLY 23 GLU 24 ASN 25 PRO 26 GLY 27 GLU 28 LEU 29 PHE 30 LYS 31 GLU 32 VAL 33 VAL 34 GLU 35 GLU 36 LYS 37 ASN 38 ILE 39 LYS 40 ASN 41 LYS 42 ASP 43 ALA 44 TYR 45 GLU 46 TYR 47 ALA 48 LYS 49 LYS 50 LEU 51 VAL 52 ASP 53 THR 54 ALA 55 VAL 56 ARG 57 HIS 58 ILE 59 GLU 60 GLU 61 ILE 62 ASP 63 SER 64 ILE 65 ILE 66 GLU 67 LYS 68 HIS 69 LEU 70 LYS 71 GLY 72 TRP 73 SER 74 ILE 75 ASP 76 ARG 77 LEU 78 GLY 79 TYR 80 VAL 81 GLU 82 ARG 83 ASN 84 ALA 85 LEU 86 ARG 87 LEU 88 GLY 89 VAL 90 ALA 91 GLU 92 LEU 93 ILE 94 PHE 95 LEU 96 LYS 97 SER 98 LYS 99 GLU 100 PRO 101 GLY 102 ARG 103 VAL 104 PHE 105 ILE 106 ASP 107 ILE 108 VAL 109 ASP 110 LEU 111 VAL 112 LYS 113 LYS 114 TYR 115 ALA 116 ASP 117 GLU 118 LYS 119 ALA 120 GLY 121 LYS 122 PHE 123 VAL 124 ASN 125 GLY 126 VAL 127 LEU 128 SER 129 ALA 130 ILE 131 TYR 132 LYS 133 ALA 134 TYR 135 ILE 136 THR 137 SER 138 SER 139 LYS 140 GLU 141 GLU 142 LYS 143 PRO 144 SER 145 LEU 146 LYS 147 SER 148 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NusB . 63363 Bacteria . Aquifex aeolicus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $NusB 'recombinant technology' . Escherichia coli . peT3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.7 mM Aquifex Aeolicus NusB' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NusB 0.7 mM '[U-13C; U-15N]' 'potassium phosphate' 50 mM 'natural abundance' 'potassium chloride' 200 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_ANSIG _Saveframe_category software _Name ANSIG _Version . loop_ _Vendor _Address _Electronic_address Kraulis . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_4D_15N/13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 15N/13C NOESY' _Sample_label $sample_1 save_ save_4D_13C/13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C/13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pH pressure 1 . atm temperature 308.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 0.00 . indirect . . . 0.251449530 water H 1 protons ppm 4.677 internal direct . . . 1.000000000 water N 15 protons ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $ANSIG stop_ loop_ _Experiment_label '3D HNCO' '3D CBCA(CO)NH' '2D 1H-15N HSQC' '3D HNCACB' '3D H(CCO)NH' '2D 1H-13C HSQC' '3D C(CO)NH' '3D HNCA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Aquifex NusB monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET CE C 17.38 0.00 . 2 1 1 MET HE H 2.102 0.000 . 3 3 3 TYR CB C 38.64 0.00 . 4 3 3 TYR HB2 H 3.067 0.000 . 5 3 3 TYR CD1 C 132.93 0.00 . 6 3 3 TYR CD2 C 132.93 0.00 . 7 3 3 TYR HD1 H 6.938 0.000 . 8 3 3 TYR HD2 H 6.938 0.000 . 9 3 3 TYR CE1 C 118.89 0.00 . 10 3 3 TYR CE2 C 118.89 0.00 . 11 3 3 TYR HE1 H 6.708 0.000 . 12 3 3 TYR HE2 H 6.708 0.000 . 13 4 4 ARG CA C 59.52 0.07 . 14 4 4 ARG HA H 3.813 0.000 . 15 4 4 ARG C C 177.36 0.00 . 16 4 4 ARG CB C 29.80 0.20 . 17 4 4 ARG HB2 H 1.737 0.000 . 18 4 4 ARG HB3 H 1.483 0.000 . 19 4 4 ARG CG C 29.61 0.09 . 20 4 4 ARG HG2 H 0.664 0.003 . 21 4 4 ARG HG3 H 0.295 0.010 . 22 4 4 ARG CD C 43.45 0.00 . 23 4 4 ARG HD2 H 2.771 0.000 . 24 4 4 ARG HD3 H 2.427 0.000 . 25 5 5 LYS N N 121.46 0.05 . 26 5 5 LYS H H 7.637 0.014 . 27 5 5 LYS CA C 60.92 0.05 . 28 5 5 LYS HA H 4.054 0.017 . 29 5 5 LYS C C 179.60 0.00 . 30 5 5 LYS CB C 32.41 0.03 . 31 5 5 LYS HB2 H 1.985 0.000 . 32 5 5 LYS HB3 H 1.750 0.000 . 33 5 5 LYS CG C 25.08 0.00 . 34 5 5 LYS CD C 29.71 0.00 . 35 5 5 LYS CE C 42.04 0.00 . 36 5 5 LYS HG2 H 1.371 0.000 . 37 5 5 LYS HG3 H 1.371 0.000 . 38 5 5 LYS HD2 H 1.635 0.000 . 39 5 5 LYS HD3 H 1.635 0.000 . 40 5 5 LYS HE2 H 3.002 0.000 . 41 5 5 LYS HE3 H 3.002 0.000 . 42 6 6 GLY N N 106.99 0.06 . 43 6 6 GLY H H 8.059 0.012 . 44 6 6 GLY CA C 47.02 0.07 . 45 6 6 GLY HA2 H 4.073 0.003 . 46 6 6 GLY HA3 H 4.024 0.010 . 47 6 6 GLY C C 176.95 0.00 . 48 7 7 ALA N N 123.60 0.05 . 49 7 7 ALA H H 7.835 0.011 . 50 7 7 ALA CA C 55.12 0.18 . 51 7 7 ALA HA H 4.468 0.009 . 52 7 7 ALA C C 179.11 0.00 . 53 7 7 ALA CB C 20.48 0.04 . 54 7 7 ALA HB H 1.912 0.016 . 55 8 8 ARG N N 118.52 0.04 . 56 8 8 ARG H H 8.280 0.006 . 57 8 8 ARG CA C 60.59 0.10 . 58 8 8 ARG HA H 3.960 0.000 . 59 8 8 ARG C C 177.20 0.00 . 60 8 8 ARG CB C 29.67 0.08 . 61 8 8 ARG CD C 45.21 0.09 . 62 8 8 ARG HD2 H 3.297 0.038 . 63 8 8 ARG HD3 H 2.925 0.039 . 64 8 8 ARG HB2 H 2.055 0.000 . 65 8 8 ARG HB3 H 2.055 0.000 . 66 8 8 ARG HG2 H 1.715 0.000 . 67 8 8 ARG HG3 H 1.715 0.000 . 68 9 9 ASP N N 118.82 0.03 . 69 9 9 ASP H H 7.578 0.011 . 70 9 9 ASP CA C 58.31 0.07 . 71 9 9 ASP HA H 4.522 0.008 . 72 9 9 ASP C C 176.86 0.00 . 73 9 9 ASP CB C 42.31 0.08 . 74 9 9 ASP HB2 H 2.951 0.003 . 75 9 9 ASP HB3 H 2.910 0.000 . 76 10 10 THR N N 114.05 0.02 . 77 10 10 THR H H 8.129 0.012 . 78 10 10 THR CA C 66.76 0.08 . 79 10 10 THR HA H 3.648 0.009 . 80 10 10 THR C C 174.94 0.00 . 81 10 10 THR CB C 68.60 0.11 . 82 10 10 THR HB H 4.131 0.518 . 83 10 10 THR CG2 C 22.15 0.00 . 84 10 10 THR HG2 H 0.922 0.004 . 85 11 11 ALA N N 120.61 0.04 . 86 11 11 ALA H H 8.551 0.012 . 87 11 11 ALA CA C 55.29 0.08 . 88 11 11 ALA HA H 3.841 0.006 . 89 11 11 ALA C C 178.57 0.00 . 90 11 11 ALA CB C 21.12 0.10 . 91 11 11 ALA HB H 1.547 0.011 . 92 12 12 PHE N N 117.92 0.04 . 93 12 12 PHE H H 8.753 0.010 . 94 12 12 PHE CA C 62.55 0.20 . 95 12 12 PHE HA H 3.905 0.010 . 96 12 12 PHE C C 175.59 0.00 . 97 12 12 PHE CB C 39.39 0.07 . 98 12 12 PHE HB2 H 3.177 0.004 . 99 12 12 PHE HB3 H 3.417 0.000 . 100 12 12 PHE CZ C 120.36 19.99 . 101 12 12 PHE HZ H 6.808 0.002 . 102 12 12 PHE CD1 C 131.33 0.00 . 103 12 12 PHE CD2 C 131.33 0.00 . 104 12 12 PHE HD1 H 6.778 0.000 . 105 12 12 PHE HD2 H 6.778 0.000 . 106 12 12 PHE CE1 C 131.01 0.00 . 107 12 12 PHE CE2 C 131.01 0.00 . 108 12 12 PHE HE1 H 6.846 0.000 . 109 12 12 PHE HE2 H 6.846 0.000 . 110 13 13 LEU N N 119.21 0.06 . 111 13 13 LEU H H 8.286 0.008 . 112 13 13 LEU CA C 58.00 0.08 . 113 13 13 LEU HA H 3.590 0.007 . 114 13 13 LEU C C 179.65 0.00 . 115 13 13 LEU CB C 42.84 0.09 . 116 13 13 LEU HB2 H 2.086 0.000 . 117 13 13 LEU HB3 H 1.200 0.006 . 118 13 13 LEU CG C 26.98 0.06 . 119 13 13 LEU HG H 1.994 0.001 . 120 13 13 LEU CD1 C 26.43 0.00 . 121 13 13 LEU HD1 H 0.922 0.006 . 122 13 13 LEU CD2 C 22.59 0.07 . 123 13 13 LEU HD2 H 0.732 0.003 . 124 14 14 VAL N N 117.83 0.07 . 125 14 14 VAL H H 7.868 0.010 . 126 14 14 VAL CA C 67.60 0.06 . 127 14 14 VAL HA H 3.353 0.007 . 128 14 14 VAL C C 176.99 0.00 . 129 14 14 VAL CB C 30.98 0.13 . 130 14 14 VAL HB H 2.237 0.021 . 131 14 14 VAL CG1 C 24.23 0.06 . 132 14 14 VAL HG1 H 1.078 0.003 . 133 14 14 VAL CG2 C 22.17 0.09 . 134 14 14 VAL HG2 H 0.901 0.001 . 135 15 15 LEU N N 119.46 0.03 . 136 15 15 LEU H H 8.130 0.010 . 137 15 15 LEU CA C 58.92 0.06 . 138 15 15 LEU HA H 4.173 0.002 . 139 15 15 LEU C C 177.86 0.00 . 140 15 15 LEU CB C 41.31 0.04 . 141 15 15 LEU HB2 H 1.999 0.000 . 142 15 15 LEU HB3 H 1.855 0.000 . 143 15 15 LEU CG C 26.32 0.00 . 144 15 15 LEU CD1 C 26.12 0.00 . 145 15 15 LEU CD2 C 23.03 0.07 . 146 15 15 LEU HD1 H 0.878 0.012 . 147 15 15 LEU HD2 H 0.878 0.012 . 148 16 16 TYR N N 118.95 0.04 . 149 16 16 TYR H H 8.832 0.008 . 150 16 16 TYR CA C 60.92 0.07 . 151 16 16 TYR HA H 4.138 0.002 . 152 16 16 TYR C C 176.87 0.00 . 153 16 16 TYR CB C 38.92 0.05 . 154 16 16 TYR HB2 H 2.034 0.021 . 155 16 16 TYR HB3 H 2.724 0.000 . 156 16 16 TYR CD1 C 132.04 0.00 . 157 16 16 TYR CD2 C 132.04 0.00 . 158 16 16 TYR HD1 H 6.784 0.000 . 159 16 16 TYR HD2 H 6.784 0.000 . 160 16 16 TYR CE1 C 118.26 0.10 . 161 16 16 TYR CE2 C 118.26 0.10 . 162 16 16 TYR HE1 H 6.707 0.003 . 163 16 16 TYR HE2 H 6.707 0.003 . 164 17 17 ARG N N 116.72 0.07 . 165 17 17 ARG H H 8.275 0.011 . 166 17 17 ARG CA C 60.24 0.07 . 167 17 17 ARG HA H 3.737 0.005 . 168 17 17 ARG C C 178.05 0.00 . 169 17 17 ARG CB C 31.06 0.07 . 170 17 17 ARG CG C 29.12 0.00 . 171 17 17 ARG CD C 43.98 0.00 . 172 17 17 ARG HD2 H 3.167 0.000 . 173 17 17 ARG HD3 H 2.690 0.000 . 174 17 17 ARG HB2 H 1.888 0.000 . 175 17 17 ARG HB3 H 1.888 0.000 . 176 17 17 ARG HG2 H 1.646 0.000 . 177 17 17 ARG HG3 H 1.646 0.000 . 178 18 18 TRP N N 124.89 0.15 . 179 18 18 TRP H H 9.173 0.012 . 180 18 18 TRP CA C 60.14 0.05 . 181 18 18 TRP HA H 4.235 0.009 . 182 18 18 TRP C C 178.59 0.00 . 183 18 18 TRP CB C 28.52 0.01 . 184 18 18 TRP HB2 H 3.568 0.438 . 185 18 18 TRP HB3 H 3.045 0.021 . 186 18 18 TRP CE3 C 120.15 0.00 . 187 18 18 TRP HE3 H 7.645 0.000 . 188 18 18 TRP CZ2 C 114.52 0.02 . 189 18 18 TRP HZ2 H 7.518 0.002 . 190 18 18 TRP CZ3 C 120.93 0.00 . 191 18 18 TRP HZ3 H 6.834 0.000 . 192 18 18 TRP CH2 C 123.81 0.00 . 193 18 18 TRP HH2 H 7.103 0.000 . 194 19 19 ASP N N 121.97 0.06 . 195 19 19 ASP H H 8.650 0.007 . 196 19 19 ASP CA C 56.18 0.10 . 197 19 19 ASP HA H 3.978 0.007 . 198 19 19 ASP C C 178.26 0.00 . 199 19 19 ASP CB C 42.02 0.03 . 200 19 19 ASP HB2 H 2.980 0.022 . 201 19 19 ASP HB3 H 3.031 0.000 . 202 20 20 LEU N N 116.40 0.04 . 203 20 20 LEU H H 8.027 0.010 . 204 20 20 LEU CA C 57.96 0.09 . 205 20 20 LEU HA H 3.723 0.005 . 206 20 20 LEU C C 179.25 0.00 . 207 20 20 LEU CB C 44.01 0.06 . 208 20 20 LEU HB2 H 1.220 0.008 . 209 20 20 LEU HB3 H 1.112 0.008 . 210 20 20 LEU CG C 26.74 0.14 . 211 20 20 LEU HG H 1.012 0.005 . 212 20 20 LEU CD1 C 24.02 0.11 . 213 20 20 LEU HD1 H 0.251 0.010 . 214 20 20 LEU CD2 C 23.62 0.11 . 215 20 20 LEU HD2 H 0.123 0.011 . 216 21 21 ARG N N 113.43 0.08 . 217 21 21 ARG H H 8.510 0.011 . 218 21 21 ARG CA C 57.17 0.08 . 219 21 21 ARG HA H 4.374 0.007 . 220 21 21 ARG C C 178.41 0.00 . 221 21 21 ARG CB C 32.92 0.06 . 222 21 21 ARG HB2 H 2.110 0.000 . 223 21 21 ARG HB3 H 1.818 0.000 . 224 21 21 ARG CG C 26.94 0.00 . 225 21 21 ARG HG2 H 1.724 0.000 . 226 21 21 ARG HG3 H 1.571 0.000 . 227 21 21 ARG CD C 44.25 0.13 . 228 21 21 ARG HD2 H 3.191 0.003 . 229 21 21 ARG HD3 H 3.220 0.271 . 230 22 22 GLY N N 108.52 0.06 . 231 22 22 GLY H H 8.549 0.014 . 232 22 22 GLY CA C 46.39 0.10 . 233 22 22 GLY HA2 H 3.781 0.012 . 234 22 22 GLY HA3 H 3.938 0.014 . 235 22 22 GLY C C 174.35 0.00 . 236 23 23 GLU N N 117.43 0.04 . 237 23 23 GLU H H 6.249 0.013 . 238 23 23 GLU CA C 55.36 0.06 . 239 23 23 GLU HA H 4.393 0.006 . 240 23 23 GLU C C 173.62 0.00 . 241 23 23 GLU CB C 31.62 0.08 . 242 23 23 GLU HB2 H 1.643 0.007 . 243 23 23 GLU HB3 H 1.621 0.006 . 244 23 23 GLU CG C 36.89 0.06 . 245 23 23 GLU HG2 H 2.365 0.004 . 246 23 23 GLU HG3 H 2.238 0.003 . 247 24 24 ASN N N 118.30 0.08 . 248 24 24 ASN H H 8.554 0.009 . 249 24 24 ASN CA C 52.14 0.07 . 250 24 24 ASN HA H 4.783 0.002 . 251 24 24 ASN CB C 39.88 0.15 . 252 24 24 ASN HB2 H 2.972 0.002 . 253 24 24 ASN HB3 H 2.765 0.006 . 254 24 24 ASN ND2 N 114.90 0.01 . 255 24 24 ASN HD21 H 7.998 0.000 . 256 24 24 ASN HD22 H 7.170 0.000 . 257 25 25 PRO CA C 65.59 0.10 . 258 25 25 PRO HA H 3.901 0.014 . 259 25 25 PRO C C 177.56 0.00 . 260 25 25 PRO CB C 31.27 0.04 . 261 25 25 PRO HB2 H 1.498 0.028 . 262 25 25 PRO HB3 H 1.311 0.006 . 263 25 25 PRO CG C 26.67 0.00 . 264 25 25 PRO CD C 51.16 0.08 . 265 25 25 PRO HD2 H 3.854 0.000 . 266 25 25 PRO HD3 H 3.647 0.000 . 267 25 25 PRO HG2 H 1.451 0.000 . 268 25 25 PRO HG3 H 1.451 0.000 . 269 26 26 GLY N N 105.56 0.03 . 270 26 26 GLY H H 8.184 0.010 . 271 26 26 GLY CA C 47.16 0.05 . 272 26 26 GLY HA2 H 3.925 0.008 . 273 26 26 GLY HA3 H 3.841 0.017 . 274 26 26 GLY C C 177.28 0.00 . 275 27 27 GLU N N 122.51 0.04 . 276 27 27 GLU H H 7.567 0.012 . 277 27 27 GLU CA C 58.50 0.06 . 278 27 27 GLU HA H 4.252 0.008 . 279 27 27 GLU C C 179.74 0.00 . 280 27 27 GLU CB C 29.50 0.07 . 281 27 27 GLU CG C 36.20 0.10 . 282 27 27 GLU HG2 H 2.431 0.003 . 283 27 27 GLU HG3 H 2.322 0.005 . 284 27 27 GLU HB2 H 2.213 0.015 . 285 27 27 GLU HB3 H 2.213 0.015 . 286 28 28 LEU N N 120.92 0.05 . 287 28 28 LEU H H 8.120 0.007 . 288 28 28 LEU CA C 57.24 0.06 . 289 28 28 LEU HA H 4.101 0.005 . 290 28 28 LEU C C 178.72 0.00 . 291 28 28 LEU CB C 43.01 0.04 . 292 28 28 LEU HB2 H 2.012 0.000 . 293 28 28 LEU HB3 H 1.234 0.000 . 294 28 28 LEU CG C 26.16 0.01 . 295 28 28 LEU HG H 1.700 0.016 . 296 28 28 LEU HD1 H 0.874 0.001 . 297 28 28 LEU CD2 C 23.62 0.06 . 298 28 28 LEU HD2 H 0.810 0.003 . 299 29 29 PHE N N 119.98 0.06 . 300 29 29 PHE H H 8.654 0.010 . 301 29 29 PHE CA C 61.94 0.03 . 302 29 29 PHE HA H 4.028 0.014 . 303 29 29 PHE C C 175.78 0.00 . 304 29 29 PHE CB C 38.96 0.02 . 305 29 29 PHE HB2 H 3.185 0.106 . 306 29 29 PHE HB3 H 3.094 0.000 . 307 29 29 PHE CZ C 130.64 0.00 . 308 29 29 PHE HZ H 6.751 0.000 . 309 29 29 PHE CD1 C 131.05 0.00 . 310 29 29 PHE CD2 C 131.05 0.00 . 311 29 29 PHE HD1 H 6.986 0.000 . 312 29 29 PHE HD2 H 6.986 0.000 . 313 30 30 LYS N N 117.34 0.05 . 314 30 30 LYS H H 7.171 0.010 . 315 30 30 LYS CA C 59.75 0.09 . 316 30 30 LYS HA H 3.799 0.004 . 317 30 30 LYS C C 178.80 0.00 . 318 30 30 LYS CB C 32.45 0.07 . 319 30 30 LYS HB2 H 2.039 0.002 . 320 30 30 LYS HB3 H 2.003 0.006 . 321 30 30 LYS CG C 25.30 0.03 . 322 30 30 LYS HG2 H 1.735 0.004 . 323 30 30 LYS HG3 H 1.520 0.006 . 324 30 30 LYS CD C 29.46 0.08 . 325 30 30 LYS CE C 42.12 0.00 . 326 30 30 LYS HD2 H 1.788 0.004 . 327 30 30 LYS HD3 H 1.788 0.004 . 328 30 30 LYS HE2 H 3.036 0.002 . 329 30 30 LYS HE3 H 3.036 0.002 . 330 31 31 GLU N N 118.46 0.06 . 331 31 31 GLU H H 7.681 0.007 . 332 31 31 GLU CA C 59.32 0.07 . 333 31 31 GLU HA H 4.081 0.005 . 334 31 31 GLU C C 179.03 0.00 . 335 31 31 GLU CB C 30.36 0.09 . 336 31 31 GLU HB2 H 2.015 0.000 . 337 31 31 GLU CG C 36.79 0.09 . 338 31 31 GLU HG2 H 2.419 0.004 . 339 31 31 GLU HG3 H 2.039 0.003 . 340 31 31 GLU HB3 H 2.272 0.006 . 341 32 32 VAL N N 120.35 0.06 . 342 32 32 VAL H H 8.313 0.012 . 343 32 32 VAL CA C 66.79 0.10 . 344 32 32 VAL HA H 3.587 0.006 . 345 32 32 VAL C C 177.54 0.00 . 346 32 32 VAL CB C 31.46 0.08 . 347 32 32 VAL HB H 1.859 0.013 . 348 32 32 VAL HG1 H 0.999 0.003 . 349 32 32 VAL HG2 H 0.960 0.009 . 350 32 32 VAL CG1 C 23.54 0.05 . 351 33 33 VAL N N 118.51 0.03 . 352 33 33 VAL H H 8.194 0.010 . 353 33 33 VAL CA C 66.69 0.06 . 354 33 33 VAL HA H 3.483 0.006 . 355 33 33 VAL C C 178.66 0.00 . 356 33 33 VAL CB C 31.37 0.07 . 357 33 33 VAL HB H 2.021 0.004 . 358 33 33 VAL CG1 C 22.60 0.07 . 359 33 33 VAL HG1 H 0.531 0.016 . 360 33 33 VAL CG2 C 21.43 0.12 . 361 33 33 VAL HG2 H 0.803 0.013 . 362 34 34 GLU N N 118.78 0.04 . 363 34 34 GLU H H 7.625 0.010 . 364 34 34 GLU CA C 58.97 0.09 . 365 34 34 GLU HA H 4.197 0.008 . 366 34 34 GLU C C 179.28 0.00 . 367 34 34 GLU CB C 29.48 0.10 . 368 34 34 GLU CG C 36.37 0.06 . 369 34 34 GLU HG2 H 2.422 0.002 . 370 34 34 GLU HG3 H 2.296 0.003 . 371 34 34 GLU HB2 H 2.108 0.000 . 372 34 34 GLU HB3 H 2.115 0.004 . 373 35 35 GLU N N 121.78 0.04 . 374 35 35 GLU H H 8.278 0.010 . 375 35 35 GLU CA C 59.36 0.05 . 376 35 35 GLU HA H 4.021 0.006 . 377 35 35 GLU C C 178.79 0.00 . 378 35 35 GLU CB C 30.93 0.05 . 379 35 35 GLU HB2 H 2.309 0.002 . 380 35 35 GLU HB3 H 2.118 0.008 . 381 35 35 GLU CG C 36.25 0.02 . 382 35 35 GLU HG2 H 2.436 0.007 . 383 35 35 GLU HG3 H 2.153 0.002 . 384 36 36 LYS N N 114.53 0.04 . 385 36 36 LYS H H 8.358 0.011 . 386 36 36 LYS CA C 55.92 0.07 . 387 36 36 LYS HA H 4.246 0.003 . 388 36 36 LYS C C 175.94 0.00 . 389 36 36 LYS CB C 32.05 0.03 . 390 36 36 LYS CG C 25.32 0.00 . 391 36 36 LYS CD C 28.58 0.00 . 392 36 36 LYS HD2 H 1.669 0.010 . 393 36 36 LYS HD3 H 1.566 0.000 . 394 36 36 LYS CE C 41.99 0.06 . 395 36 36 LYS HB2 H 1.725 0.216 . 396 36 36 LYS HB3 H 1.725 0.216 . 397 36 36 LYS HG2 H 1.438 0.014 . 398 36 36 LYS HG3 H 1.438 0.014 . 399 36 36 LYS HE2 H 2.924 0.004 . 400 36 36 LYS HE3 H 2.924 0.004 . 401 37 37 ASN N N 118.71 0.07 . 402 37 37 ASN H H 7.885 0.011 . 403 37 37 ASN CA C 53.66 0.06 . 404 37 37 ASN HA H 4.374 0.005 . 405 37 37 ASN C C 179.67 0.00 . 406 37 37 ASN CB C 37.28 0.07 . 407 37 37 ASN HB2 H 3.199 0.006 . 408 37 37 ASN HB3 H 2.606 0.002 . 409 37 37 ASN ND2 N 111.37 0.00 . 410 37 37 ASN HD21 H 7.478 0.000 . 411 37 37 ASN HD22 H 6.768 0.000 . 412 38 38 ILE N N 117.85 0.04 . 413 38 38 ILE H H 7.803 0.012 . 414 38 38 ILE CA C 61.14 0.14 . 415 38 38 ILE HA H 4.043 0.017 . 416 38 38 ILE CB C 36.83 0.10 . 417 38 38 ILE HB H 2.053 0.002 . 418 38 38 ILE CG1 C 27.10 0.00 . 419 38 38 ILE HG12 H 1.511 0.002 . 420 38 38 ILE HG13 H 1.349 0.001 . 421 38 38 ILE CG2 C 17.29 0.07 . 422 38 38 ILE HG2 H 1.030 0.003 . 423 38 38 ILE CD1 C 11.85 0.08 . 424 38 38 ILE HD1 H 0.804 0.009 . 425 39 39 LYS N N 127.29 0.10 . 426 39 39 LYS H H 8.473 0.038 . 427 39 39 LYS CA C 55.51 0.09 . 428 39 39 LYS HA H 4.455 0.007 . 429 39 39 LYS CB C 33.88 0.16 . 430 39 39 LYS HB2 H 1.932 0.002 . 431 39 39 LYS HB3 H 1.725 0.008 . 432 39 39 LYS CG C 24.55 0.00 . 433 39 39 LYS HG2 H 1.388 0.000 . 434 39 39 LYS HG3 H 1.359 0.000 . 435 39 39 LYS CD C 28.68 0.00 . 436 39 39 LYS CE C 41.98 0.17 . 437 39 39 LYS HD2 H 1.632 0.000 . 438 39 39 LYS HD3 H 1.632 0.000 . 439 39 39 LYS HE2 H 2.988 0.004 . 440 39 39 LYS HE3 H 2.988 0.004 . 441 40 40 ASN N N 120.34 0.05 . 442 40 40 ASN H H 7.753 0.005 . 443 40 40 ASN CA C 53.53 0.07 . 444 40 40 ASN HA H 4.697 0.004 . 445 40 40 ASN C C 175.24 0.00 . 446 40 40 ASN CB C 39.60 0.09 . 447 40 40 ASN ND2 N 113.32 0.00 . 448 40 40 ASN HD21 H 7.797 0.000 . 449 40 40 ASN HD22 H 7.127 0.000 . 450 40 40 ASN HB2 H 2.877 0.002 . 451 40 40 ASN HB3 H 2.877 0.002 . 452 41 41 LYS N N 128.31 0.05 . 453 41 41 LYS H H 8.830 0.008 . 454 41 41 LYS CA C 59.46 0.09 . 455 41 41 LYS HA H 3.995 0.004 . 456 41 41 LYS C C 177.65 0.00 . 457 41 41 LYS CB C 32.49 0.03 . 458 41 41 LYS HB2 H 1.885 0.005 . 459 41 41 LYS HB3 H 1.820 0.002 . 460 41 41 LYS CG C 24.71 0.06 . 461 41 41 LYS HG2 H 1.500 0.001 . 462 41 41 LYS HG3 H 1.438 0.004 . 463 41 41 LYS CD C 29.15 0.00 . 464 41 41 LYS CE C 42.13 0.00 . 465 41 41 LYS HD2 H 1.669 0.001 . 466 41 41 LYS HD3 H 1.669 0.001 . 467 41 41 LYS HE2 H 2.984 0.005 . 468 41 41 LYS HE3 H 2.984 0.005 . 469 42 42 ASP N N 118.53 0.07 . 470 42 42 ASP H H 7.856 0.009 . 471 42 42 ASP CA C 57.38 0.09 . 472 42 42 ASP HA H 4.355 0.005 . 473 42 42 ASP C C 179.09 0.00 . 474 42 42 ASP CB C 38.97 0.10 . 475 42 42 ASP HB2 H 2.130 0.003 . 476 42 42 ASP HB3 H 1.839 0.005 . 477 43 43 ALA N N 123.19 0.04 . 478 43 43 ALA H H 8.204 0.011 . 479 43 43 ALA CA C 55.39 0.09 . 480 43 43 ALA HA H 4.189 0.008 . 481 43 43 ALA C C 179.29 0.00 . 482 43 43 ALA CB C 19.08 0.16 . 483 43 43 ALA HB H 1.636 0.011 . 484 44 44 TYR N N 119.61 0.05 . 485 44 44 TYR H H 8.368 0.011 . 486 44 44 TYR CA C 62.28 0.05 . 487 44 44 TYR HA H 4.001 0.006 . 488 44 44 TYR C C 176.96 0.00 . 489 44 44 TYR CB C 39.11 0.10 . 490 44 44 TYR HB2 H 2.985 0.018 . 491 44 44 TYR HB3 H 3.381 0.004 . 492 44 44 TYR CD1 C 133.18 0.05 . 493 44 44 TYR CD2 C 133.18 0.05 . 494 44 44 TYR HD1 H 7.020 0.003 . 495 44 44 TYR HD2 H 7.020 0.003 . 496 44 44 TYR CE1 C 118.62 0.05 . 497 44 44 TYR CE2 C 118.62 0.05 . 498 44 44 TYR HE1 H 6.878 0.003 . 499 44 44 TYR HE2 H 6.878 0.003 . 500 45 45 GLU N N 116.90 0.02 . 501 45 45 GLU H H 8.776 0.012 . 502 45 45 GLU CA C 59.32 0.06 . 503 45 45 GLU HA H 4.000 0.003 . 504 45 45 GLU C C 179.94 0.00 . 505 45 45 GLU CB C 29.76 0.12 . 506 45 45 GLU HB2 H 2.262 0.000 . 507 45 45 GLU HB3 H 2.173 0.000 . 508 45 45 GLU CG C 37.11 0.03 . 509 45 45 GLU HG2 H 2.703 0.001 . 510 45 45 GLU HG3 H 2.526 0.003 . 511 46 46 TYR N N 121.18 0.03 . 512 46 46 TYR H H 8.524 0.012 . 513 46 46 TYR CA C 62.66 0.07 . 514 46 46 TYR HA H 4.333 0.001 . 515 46 46 TYR C C 177.04 0.00 . 516 46 46 TYR CB C 38.39 0.05 . 517 46 46 TYR HB2 H 3.521 0.000 . 518 46 46 TYR HB3 H 2.794 0.000 . 519 46 46 TYR CD1 C 132.46 0.04 . 520 46 46 TYR CD2 C 132.46 0.04 . 521 46 46 TYR HD1 H 7.077 0.000 . 522 46 46 TYR HD2 H 7.077 0.000 . 523 46 46 TYR CE1 C 117.29 0.00 . 524 46 46 TYR CE2 C 117.29 0.00 . 525 46 46 TYR HE1 H 6.789 0.000 . 526 46 46 TYR HE2 H 6.789 0.000 . 527 47 47 ALA N N 119.79 0.04 . 528 47 47 ALA H H 8.319 0.010 . 529 47 47 ALA CA C 55.49 0.05 . 530 47 47 ALA HA H 4.013 0.015 . 531 47 47 ALA C C 178.64 0.00 . 532 47 47 ALA CB C 18.74 0.08 . 533 47 47 ALA HB H 1.735 0.020 . 534 48 48 LYS N N 117.91 0.08 . 535 48 48 LYS H H 7.965 0.010 . 536 48 48 LYS CA C 59.15 0.03 . 537 48 48 LYS HA H 2.981 0.014 . 538 48 48 LYS C C 177.27 0.00 . 539 48 48 LYS CB C 31.76 0.09 . 540 48 48 LYS HB2 H 1.647 0.000 . 541 48 48 LYS HB3 H 1.277 0.000 . 542 48 48 LYS CG C 24.32 0.00 . 543 48 48 LYS HG2 H 0.971 0.000 . 544 48 48 LYS HG3 H 0.666 0.000 . 545 48 48 LYS CD C 28.52 0.00 . 546 48 48 LYS HD2 H 1.263 0.000 . 547 48 48 LYS HD3 H 0.977 0.000 . 548 48 48 LYS CE C 42.16 0.00 . 549 48 48 LYS HE2 H 2.978 0.000 . 550 48 48 LYS HE3 H 2.759 0.000 . 551 49 49 LYS N N 119.30 0.06 . 552 49 49 LYS H H 7.685 0.008 . 553 49 49 LYS CA C 59.28 0.08 . 554 49 49 LYS HA H 4.035 0.006 . 555 49 49 LYS C C 180.28 0.00 . 556 49 49 LYS CB C 32.08 0.05 . 557 49 49 LYS CG C 24.70 0.00 . 558 49 49 LYS HG2 H 1.456 0.000 . 559 49 49 LYS HG3 H 1.279 0.000 . 560 49 49 LYS CD C 29.36 0.00 . 561 49 49 LYS HD2 H 1.746 0.000 . 562 49 49 LYS HD3 H 1.657 0.000 . 563 49 49 LYS CE C 41.85 0.00 . 564 49 49 LYS HB2 H 1.767 0.000 . 565 49 49 LYS HB3 H 1.767 0.000 . 566 49 49 LYS HE2 H 2.992 0.000 . 567 49 49 LYS HE3 H 2.992 0.000 . 568 50 50 LEU N N 122.30 0.07 . 569 50 50 LEU H H 8.182 0.007 . 570 50 50 LEU CA C 58.73 0.04 . 571 50 50 LEU HA H 3.624 0.000 . 572 50 50 LEU C C 178.22 0.00 . 573 50 50 LEU CB C 42.46 0.06 . 574 50 50 LEU HB2 H 2.008 0.000 . 575 50 50 LEU HB3 H 1.009 0.000 . 576 50 50 LEU CG C 28.96 0.00 . 577 50 50 LEU CD1 C 26.15 0.00 . 578 50 50 LEU HD1 H 0.790 0.000 . 579 50 50 LEU CD2 C 22.53 0.00 . 580 50 50 LEU HD2 H 0.581 0.000 . 581 51 51 VAL N N 117.37 0.09 . 582 51 51 VAL H H 7.919 0.007 . 583 51 51 VAL CA C 67.53 0.12 . 584 51 51 VAL HA H 3.234 0.005 . 585 51 51 VAL C C 176.70 0.00 . 586 51 51 VAL CB C 31.69 0.23 . 587 51 51 VAL HB H 1.894 0.004 . 588 51 51 VAL CG1 C 24.46 0.00 . 589 51 51 VAL HG1 H 1.105 0.004 . 590 51 51 VAL CG2 C 21.57 0.12 . 591 51 51 VAL HG2 H 0.678 0.002 . 592 52 52 ASP N N 117.75 0.08 . 593 52 52 ASP H H 8.712 0.008 . 594 52 52 ASP CA C 57.48 0.06 . 595 52 52 ASP HA H 4.052 0.003 . 596 52 52 ASP C C 179.28 0.00 . 597 52 52 ASP CB C 40.54 0.06 . 598 52 52 ASP HB2 H 2.613 0.004 . 599 52 52 ASP HB3 H 2.434 0.008 . 600 53 53 THR N N 114.80 0.06 . 601 53 53 THR H H 7.936 0.009 . 602 53 53 THR CA C 67.59 0.05 . 603 53 53 THR HA H 3.785 0.013 . 604 53 53 THR C C 175.12 0.00 . 605 53 53 THR CB C 68.54 0.10 . 606 53 53 THR HB H 4.136 0.018 . 607 53 53 THR CG2 C 21.58 0.17 . 608 53 53 THR HG2 H 1.195 0.009 . 609 54 54 ALA N N 122.97 0.05 . 610 54 54 ALA H H 7.928 0.011 . 611 54 54 ALA CA C 54.94 0.09 . 612 54 54 ALA HA H 3.738 0.005 . 613 54 54 ALA C C 177.60 0.00 . 614 54 54 ALA CB C 18.33 0.09 . 615 54 54 ALA HB H 1.269 0.012 . 616 55 55 VAL N N 112.90 0.08 . 617 55 55 VAL H H 8.316 0.012 . 618 55 55 VAL CA C 66.38 0.06 . 619 55 55 VAL HA H 3.392 0.004 . 620 55 55 VAL C C 174.43 0.00 . 621 55 55 VAL CB C 31.75 0.07 . 622 55 55 VAL HB H 1.746 0.005 . 623 55 55 VAL CG1 C 20.80 0.12 . 624 55 55 VAL HG1 H 0.522 0.011 . 625 55 55 VAL CG2 C 21.58 0.10 . 626 55 55 VAL HG2 H 0.157 0.010 . 627 56 56 ARG N N 117.93 0.07 . 628 56 56 ARG H H 7.807 0.009 . 629 56 56 ARG CA C 58.71 0.07 . 630 56 56 ARG HA H 3.940 0.002 . 631 56 56 ARG C C 177.97 0.00 . 632 56 56 ARG CB C 30.22 0.10 . 633 56 56 ARG HB2 H 1.789 0.005 . 634 56 56 ARG HB3 H 1.522 0.005 . 635 56 56 ARG CG C 27.34 0.07 . 636 56 56 ARG HG2 H 1.292 0.003 . 637 56 56 ARG HG3 H 1.110 0.003 . 638 56 56 ARG CD C 43.18 0.06 . 639 56 56 ARG HD2 H 3.042 0.004 . 640 56 56 ARG HD3 H 3.042 0.004 . 641 57 57 HIS N N 113.64 0.14 . 642 57 57 HIS H H 7.265 0.012 . 643 57 57 HIS CA C 54.69 0.06 . 644 57 57 HIS HA H 4.897 0.003 . 645 57 57 HIS C C 176.04 0.00 . 646 57 57 HIS CB C 27.67 0.06 . 647 57 57 HIS HB2 H 2.748 0.025 . 648 57 57 HIS HB3 H 2.208 0.013 . 649 57 57 HIS CE1 C 138.03 0.00 . 650 57 57 HIS HE1 H 7.582 0.000 . 651 58 58 ILE N N 123.14 0.04 . 652 58 58 ILE H H 7.043 0.010 . 653 58 58 ILE CA C 62.75 0.05 . 654 58 58 ILE HA H 4.110 0.005 . 655 58 58 ILE C C 174.82 0.00 . 656 58 58 ILE CB C 38.41 0.09 . 657 58 58 ILE HB H 2.566 0.005 . 658 58 58 ILE HG12 H 1.575 0.000 . 659 58 58 ILE HG13 H 1.538 0.000 . 660 58 58 ILE CG2 C 19.32 0.06 . 661 58 58 ILE HG2 H 1.196 0.001 . 662 58 58 ILE CD1 C 13.65 0.11 . 663 58 58 ILE HD1 H 0.922 0.009 . 664 59 59 GLU N N 120.97 0.05 . 665 59 59 GLU H H 8.221 0.010 . 666 59 59 GLU CA C 59.83 0.07 . 667 59 59 GLU HA H 4.239 0.002 . 668 59 59 GLU C C 180.19 0.00 . 669 59 59 GLU CB C 29.41 0.03 . 670 59 59 GLU CG C 37.09 0.04 . 671 59 59 GLU HG2 H 2.413 0.002 . 672 59 59 GLU HG3 H 2.345 0.003 . 673 59 59 GLU HB2 H 2.071 0.010 . 674 59 59 GLU HB3 H 2.071 0.010 . 675 60 60 GLU N N 120.89 0.05 . 676 60 60 GLU H H 8.031 0.011 . 677 60 60 GLU CA C 59.25 0.02 . 678 60 60 GLU HA H 4.196 0.010 . 679 60 60 GLU C C 179.46 0.00 . 680 60 60 GLU CB C 31.00 0.06 . 681 60 60 GLU CG C 37.18 0.00 . 682 60 60 GLU HB2 H 2.293 0.027 . 683 60 60 GLU HB3 H 2.293 0.027 . 684 60 60 GLU HG2 H 2.487 0.036 . 685 60 60 GLU HG3 H 2.487 0.036 . 686 61 61 ILE N N 121.16 0.06 . 687 61 61 ILE H H 8.828 0.013 . 688 61 61 ILE CA C 66.58 0.07 . 689 61 61 ILE HA H 3.628 0.005 . 690 61 61 ILE C C 177.20 0.00 . 691 61 61 ILE CB C 38.35 0.07 . 692 61 61 ILE HB H 2.001 0.014 . 693 61 61 ILE CG1 C 31.52 0.00 . 694 61 61 ILE CG2 C 18.10 0.10 . 695 61 61 ILE HG2 H 1.127 0.009 . 696 61 61 ILE CD1 C 14.68 0.00 . 697 61 61 ILE HD1 H 0.847 0.062 . 698 61 61 ILE HG12 H 0.785 0.000 . 699 61 61 ILE HG13 H 0.785 0.000 . 700 62 62 ASP N N 121.28 0.06 . 701 62 62 ASP H H 8.871 0.009 . 702 62 62 ASP CA C 57.86 0.05 . 703 62 62 ASP HA H 4.459 0.014 . 704 62 62 ASP C C 178.96 0.00 . 705 62 62 ASP CB C 39.36 0.07 . 706 62 62 ASP HB2 H 2.762 0.006 . 707 62 62 ASP HB3 H 2.510 0.002 . 708 63 63 SER N N 114.64 0.07 . 709 63 63 SER H H 7.686 0.011 . 710 63 63 SER CA C 61.92 0.04 . 711 63 63 SER HA H 4.384 0.006 . 712 63 63 SER C C 177.45 0.00 . 713 63 63 SER CB C 63.26 0.09 . 714 63 63 SER HB2 H 4.144 0.001 . 715 63 63 SER HB3 H 4.119 0.001 . 716 64 64 ILE N N 124.14 0.07 . 717 64 64 ILE H H 8.204 0.012 . 718 64 64 ILE CA C 66.07 0.03 . 719 64 64 ILE HA H 3.814 0.007 . 720 64 64 ILE C C 178.11 0.00 . 721 64 64 ILE CB C 38.67 0.11 . 722 64 64 ILE HB H 2.301 0.001 . 723 64 64 ILE CG1 C 29.91 0.00 . 724 64 64 ILE CG2 C 18.27 0.00 . 725 64 64 ILE HG2 H 1.021 0.003 . 726 64 64 ILE CD1 C 14.59 0.00 . 727 64 64 ILE HD1 H 0.985 0.000 . 728 64 64 ILE HG12 H 1.325 0.000 . 729 64 64 ILE HG13 H 1.174 0.000 . 730 65 65 ILE N N 118.71 0.08 . 731 65 65 ILE H H 8.324 0.009 . 732 65 65 ILE CA C 66.29 0.04 . 733 65 65 ILE HA H 3.611 0.008 . 734 65 65 ILE C C 178.64 0.00 . 735 65 65 ILE CB C 38.35 0.08 . 736 65 65 ILE HB H 2.088 0.003 . 737 65 65 ILE CG1 C 30.60 0.00 . 738 65 65 ILE CG2 C 18.35 0.06 . 739 65 65 ILE HG2 H 0.911 0.003 . 740 65 65 ILE CD1 C 16.69 0.00 . 741 65 65 ILE HD1 H 0.747 0.015 . 742 66 66 GLU N N 116.78 0.10 . 743 66 66 GLU H H 8.650 0.010 . 744 66 66 GLU CA C 60.45 0.09 . 745 66 66 GLU HA H 3.913 0.008 . 746 66 66 GLU C C 178.70 0.00 . 747 66 66 GLU CB C 30.03 0.08 . 748 66 66 GLU HB2 H 2.310 0.000 . 749 66 66 GLU HB3 H 2.176 0.000 . 750 66 66 GLU CG C 38.54 0.03 . 751 66 66 GLU HG2 H 2.740 0.006 . 752 66 66 GLU HG3 H 2.349 0.007 . 753 67 67 LYS N N 118.52 0.05 . 754 67 67 LYS H H 7.691 0.015 . 755 67 67 LYS CA C 58.54 0.07 . 756 67 67 LYS HA H 4.105 0.004 . 757 67 67 LYS C C 177.60 0.00 . 758 67 67 LYS CB C 32.33 0.02 . 759 67 67 LYS HB2 H 1.985 0.001 . 760 67 67 LYS HB3 H 1.779 0.000 . 761 67 67 LYS CG C 25.12 0.00 . 762 67 67 LYS HG2 H 1.575 0.006 . 763 67 67 LYS HG3 H 1.399 0.008 . 764 67 67 LYS CD C 29.10 0.00 . 765 67 67 LYS CE C 42.33 0.00 . 766 67 67 LYS HD2 H 1.705 0.010 . 767 67 67 LYS HD3 H 1.705 0.010 . 768 67 67 LYS HE2 H 3.002 0.007 . 769 67 67 LYS HE3 H 3.002 0.007 . 770 68 68 HIS N N 116.90 0.05 . 771 68 68 HIS H H 7.920 0.012 . 772 68 68 HIS CA C 56.85 0.05 . 773 68 68 HIS HA H 4.637 0.008 . 774 68 68 HIS C C 174.20 0.00 . 775 68 68 HIS CB C 31.43 0.05 . 776 68 68 HIS HB2 H 3.529 0.000 . 777 68 68 HIS HB3 H 2.701 0.000 . 778 68 68 HIS CE1 C 137.74 0.00 . 779 68 68 HIS HE1 H 8.240 0.000 . 780 69 69 LEU N N 118.62 0.06 . 781 69 69 LEU H H 7.334 0.011 . 782 69 69 LEU CA C 54.00 0.04 . 783 69 69 LEU HA H 4.592 0.010 . 784 69 69 LEU C C 177.27 0.00 . 785 69 69 LEU CB C 42.73 0.08 . 786 69 69 LEU HB2 H 2.057 0.000 . 787 69 69 LEU HB3 H 1.975 0.000 . 788 69 69 LEU CG C 25.95 0.00 . 789 69 69 LEU HG H 2.207 0.000 . 790 69 69 LEU HD1 H 0.982 0.001 . 791 69 69 LEU HD2 H 0.934 0.000 . 792 69 69 LEU CD1 C 23.71 0.12 . 793 69 69 LEU CD2 C 23.71 0.12 . 794 70 70 LYS N N 118.47 0.08 . 795 70 70 LYS H H 8.559 0.009 . 796 70 70 LYS CA C 56.94 0.05 . 797 70 70 LYS HA H 4.015 0.008 . 798 70 70 LYS C C 176.31 0.00 . 799 70 70 LYS CB C 30.30 0.09 . 800 70 70 LYS CG C 25.11 0.06 . 801 70 70 LYS CD C 29.05 0.12 . 802 70 70 LYS CE C 42.22 0.15 . 803 70 70 LYS HB2 H 1.901 0.007 . 804 70 70 LYS HB3 H 1.901 0.007 . 805 70 70 LYS HG2 H 1.338 0.004 . 806 70 70 LYS HG3 H 1.338 0.004 . 807 70 70 LYS HD2 H 1.675 0.002 . 808 70 70 LYS HD3 H 1.675 0.002 . 809 70 70 LYS HE2 H 2.998 0.007 . 810 70 70 LYS HE3 H 2.998 0.007 . 811 71 71 GLY N N 107.55 0.06 . 812 71 71 GLY H H 8.475 0.008 . 813 71 71 GLY CA C 45.28 0.10 . 814 71 71 GLY HA2 H 4.340 0.013 . 815 71 71 GLY HA3 H 3.602 0.016 . 816 71 71 GLY C C 175.00 0.00 . 817 72 72 TRP N N 120.61 0.03 . 818 72 72 TRP H H 7.481 0.013 . 819 72 72 TRP CA C 56.00 0.06 . 820 72 72 TRP HA H 4.856 0.005 . 821 72 72 TRP C C 175.53 0.00 . 822 72 72 TRP CB C 30.95 0.07 . 823 72 72 TRP HB2 H 3.282 0.011 . 824 72 72 TRP HB3 H 3.244 0.026 . 825 72 72 TRP CE3 C 119.66 0.00 . 826 72 72 TRP HE3 H 7.412 0.000 . 827 72 72 TRP CZ2 C 114.73 0.00 . 828 72 72 TRP HZ2 H 7.468 0.000 . 829 72 72 TRP CZ3 C 121.73 0.00 . 830 72 72 TRP HZ3 H 6.967 0.000 . 831 72 72 TRP CH2 C 124.68 0.00 . 832 72 72 TRP HH2 H 7.163 0.000 . 833 73 73 SER N N 114.25 0.06 . 834 73 73 SER H H 7.719 0.012 . 835 73 73 SER CA C 56.88 0.07 . 836 73 73 SER HA H 4.755 0.007 . 837 73 73 SER C C 176.79 0.00 . 838 73 73 SER CB C 64.64 0.12 . 839 73 73 SER HB2 H 3.825 0.012 . 840 73 73 SER HB3 H 4.135 0.012 . 841 74 74 ILE N N 124.96 0.03 . 842 74 74 ILE H H 10.003 0.027 . 843 74 74 ILE CA C 64.27 0.14 . 844 74 74 ILE HA H 3.855 0.004 . 845 74 74 ILE C C 176.82 0.00 . 846 74 74 ILE CB C 39.10 0.12 . 847 74 74 ILE HB H 1.917 0.008 . 848 74 74 ILE CG1 C 29.90 0.05 . 849 74 74 ILE HG12 H 1.499 0.007 . 850 74 74 ILE HG13 H 1.421 0.005 . 851 74 74 ILE CG2 C 16.55 0.16 . 852 74 74 ILE HG2 H 0.958 0.005 . 853 74 74 ILE CD1 C 15.51 0.12 . 854 74 74 ILE HD1 H 0.991 0.007 . 855 75 75 ASP N N 120.15 0.07 . 856 75 75 ASP H H 8.375 0.009 . 857 75 75 ASP CA C 55.30 0.14 . 858 75 75 ASP HA H 4.324 0.005 . 859 75 75 ASP C C 176.43 0.00 . 860 75 75 ASP CB C 40.24 0.08 . 861 75 75 ASP HB2 H 2.575 0.000 . 862 75 75 ASP HB3 H 2.582 0.005 . 863 76 76 ARG N N 117.50 0.05 . 864 76 76 ARG H H 7.680 0.010 . 865 76 76 ARG CA C 55.71 0.09 . 866 76 76 ARG HA H 4.108 0.005 . 867 76 76 ARG C C 177.38 0.00 . 868 76 76 ARG CB C 30.70 0.07 . 869 76 76 ARG CG C 26.96 0.08 . 870 76 76 ARG HG2 H 1.474 0.006 . 871 76 76 ARG HG3 H 1.387 0.005 . 872 76 76 ARG CD C 42.61 0.06 . 873 76 76 ARG HD2 H 2.714 0.005 . 874 76 76 ARG HD3 H 2.870 0.005 . 875 76 76 ARG HB2 H 1.721 0.009 . 876 76 76 ARG HB3 H 1.721 0.009 . 877 77 77 LEU N N 116.62 0.07 . 878 77 77 LEU H H 6.962 0.010 . 879 77 77 LEU CA C 54.19 0.04 . 880 77 77 LEU HA H 4.267 0.010 . 881 77 77 LEU C C 177.28 0.00 . 882 77 77 LEU CB C 44.14 0.05 . 883 77 77 LEU HB2 H 1.908 0.035 . 884 77 77 LEU HB3 H 1.640 0.012 . 885 77 77 LEU CG C 27.13 0.00 . 886 77 77 LEU HG H 1.949 0.000 . 887 77 77 LEU CD1 C 23.46 0.00 . 888 77 77 LEU HD1 H 1.005 0.000 . 889 77 77 LEU CD2 C 26.27 0.00 . 890 77 77 LEU HD2 H 1.001 0.017 . 891 78 78 GLY N N 106.67 0.10 . 892 78 78 GLY H H 8.290 0.011 . 893 78 78 GLY CA C 45.10 0.10 . 894 78 78 GLY C C 173.82 0.00 . 895 78 78 GLY HA2 H 4.091 0.000 . 896 78 78 GLY HA3 H 4.117 0.014 . 897 79 79 TYR N N 117.63 0.04 . 898 79 79 TYR H H 8.232 0.014 . 899 79 79 TYR CA C 63.04 0.13 . 900 79 79 TYR HA H 3.979 0.015 . 901 79 79 TYR C C 180.49 0.00 . 902 79 79 TYR CB C 40.47 0.06 . 903 79 79 TYR HB2 H 3.181 0.317 . 904 79 79 TYR HB3 H 2.871 0.020 . 905 79 79 TYR CD1 C 132.95 0.00 . 906 79 79 TYR CD2 C 132.95 0.00 . 907 79 79 TYR HD1 H 7.166 0.001 . 908 79 79 TYR HD2 H 7.166 0.001 . 909 79 79 TYR CE1 C 118.38 0.09 . 910 79 79 TYR CE2 C 118.38 0.09 . 911 79 79 TYR HE1 H 6.621 0.002 . 912 79 79 TYR HE2 H 6.621 0.002 . 913 80 80 VAL N N 120.80 0.04 . 914 80 80 VAL H H 9.011 0.013 . 915 80 80 VAL CA C 67.50 0.07 . 916 80 80 VAL HA H 4.072 0.012 . 917 80 80 VAL C C 177.18 0.00 . 918 80 80 VAL CB C 31.08 0.14 . 919 80 80 VAL HB H 2.308 0.008 . 920 80 80 VAL CG1 C 23.24 0.10 . 921 80 80 VAL HG1 H 1.236 0.070 . 922 80 80 VAL CG2 C 22.32 0.06 . 923 80 80 VAL HG2 H 1.069 0.055 . 924 81 81 GLU N N 120.26 0.12 . 925 81 81 GLU H H 10.845 0.010 . 926 81 81 GLU CA C 62.35 0.02 . 927 81 81 GLU HA H 3.770 0.000 . 928 81 81 GLU C C 178.47 0.00 . 929 81 81 GLU CB C 30.06 0.10 . 930 81 81 GLU CG C 38.66 0.00 . 931 81 81 GLU HB2 H 2.141 0.000 . 932 81 81 GLU HB3 H 2.141 0.000 . 933 81 81 GLU HG2 H 2.691 0.031 . 934 81 81 GLU HG3 H 2.691 0.031 . 935 82 82 ARG N N 115.25 0.06 . 936 82 82 ARG H H 8.616 0.010 . 937 82 82 ARG CA C 60.23 0.04 . 938 82 82 ARG HA H 3.915 0.024 . 939 82 82 ARG C C 177.03 0.00 . 940 82 82 ARG CB C 30.15 0.07 . 941 82 82 ARG HB2 H 1.789 0.000 . 942 82 82 ARG HB3 H 1.884 0.000 . 943 82 82 ARG CG C 27.75 0.00 . 944 82 82 ARG HG2 H 1.343 0.000 . 945 82 82 ARG HG3 H 1.205 0.000 . 946 82 82 ARG CD C 43.30 0.00 . 947 82 82 ARG HD2 H 3.071 0.000 . 948 82 82 ARG HD3 H 3.071 0.000 . 949 83 83 ASN N N 114.71 0.07 . 950 83 83 ASN H H 7.565 0.009 . 951 83 83 ASN CA C 58.17 0.03 . 952 83 83 ASN HA H 4.743 0.008 . 953 83 83 ASN C C 176.51 0.00 . 954 83 83 ASN CB C 39.63 0.04 . 955 83 83 ASN HB2 H 2.788 0.000 . 956 83 83 ASN HB3 H 2.493 0.000 . 957 83 83 ASN ND2 N 117.74 0.00 . 958 83 83 ASN HD21 H 9.294 0.000 . 959 83 83 ASN HD22 H 8.403 0.000 . 960 84 84 ALA N N 124.26 0.06 . 961 84 84 ALA H H 9.159 0.012 . 962 84 84 ALA CA C 56.06 0.05 . 963 84 84 ALA HA H 4.333 0.013 . 964 84 84 ALA C C 179.52 0.00 . 965 84 84 ALA CB C 19.44 0.10 . 966 84 84 ALA HB H 1.429 0.027 . 967 85 85 LEU N N 116.71 0.02 . 968 85 85 LEU H H 8.046 0.012 . 969 85 85 LEU CA C 58.72 0.06 . 970 85 85 LEU HA H 3.940 0.008 . 971 85 85 LEU C C 178.41 0.00 . 972 85 85 LEU CB C 42.18 0.07 . 973 85 85 LEU HB2 H 2.416 0.619 . 974 85 85 LEU HB3 H 2.298 0.000 . 975 85 85 LEU CG C 27.63 0.00 . 976 85 85 LEU HG H 1.151 0.000 . 977 85 85 LEU HD1 H 0.928 0.002 . 978 85 85 LEU HD2 H 0.887 0.029 . 979 85 85 LEU CD1 C 25.37 0.00 . 980 85 85 LEU CD2 C 25.37 0.00 . 981 86 86 ARG N N 118.03 0.08 . 982 86 86 ARG H H 8.259 0.011 . 983 86 86 ARG CA C 59.48 0.08 . 984 86 86 ARG HA H 3.845 0.000 . 985 86 86 ARG C C 177.76 0.00 . 986 86 86 ARG CB C 31.85 0.10 . 987 86 86 ARG HB2 H 1.945 0.000 . 988 86 86 ARG HB3 H 1.848 0.000 . 989 86 86 ARG CG C 26.27 0.00 . 990 86 86 ARG CD C 44.87 0.00 . 991 86 86 ARG HD2 H 2.975 0.000 . 992 86 86 ARG HD3 H 2.746 0.000 . 993 86 86 ARG HG2 H 1.652 0.000 . 994 86 86 ARG HG3 H 1.652 0.000 . 995 87 87 LEU N N 118.67 0.08 . 996 87 87 LEU H H 7.848 0.009 . 997 87 87 LEU CA C 57.87 0.09 . 998 87 87 LEU HA H 3.916 0.005 . 999 87 87 LEU C C 178.34 0.00 . 1000 87 87 LEU CB C 42.34 0.05 . 1001 87 87 LEU HB2 H 1.988 0.324 . 1002 87 87 LEU HB3 H 1.627 0.000 . 1003 87 87 LEU CG C 26.89 0.00 . 1004 87 87 LEU HG H 1.791 0.005 . 1005 87 87 LEU CD1 C 27.97 0.00 . 1006 87 87 LEU HD1 H 1.090 0.001 . 1007 87 87 LEU CD2 C 24.94 0.09 . 1008 87 87 LEU HD2 H 0.985 0.001 . 1009 88 88 GLY N N 105.24 0.05 . 1010 88 88 GLY H H 8.659 0.011 . 1011 88 88 GLY CA C 47.72 0.04 . 1012 88 88 GLY HA2 H 3.379 0.017 . 1013 88 88 GLY HA3 H 3.633 0.012 . 1014 88 88 GLY C C 175.04 0.00 . 1015 89 89 VAL N N 121.23 0.04 . 1016 89 89 VAL H H 8.686 0.011 . 1017 89 89 VAL CA C 67.67 0.09 . 1018 89 89 VAL HA H 3.444 0.010 . 1019 89 89 VAL C C 178.80 0.00 . 1020 89 89 VAL CB C 31.39 0.07 . 1021 89 89 VAL HB H 2.275 0.004 . 1022 89 89 VAL CG1 C 23.70 0.10 . 1023 89 89 VAL HG1 H 1.173 0.015 . 1024 89 89 VAL CG2 C 24.87 0.09 . 1025 89 89 VAL HG2 H 1.108 0.001 . 1026 90 90 ALA N N 122.06 0.05 . 1027 90 90 ALA H H 8.631 0.009 . 1028 90 90 ALA CA C 56.16 0.08 . 1029 90 90 ALA HA H 4.072 0.031 . 1030 90 90 ALA C C 178.64 0.00 . 1031 90 90 ALA CB C 17.25 0.05 . 1032 90 90 ALA HB H 1.509 0.010 . 1033 91 91 GLU N N 116.03 0.05 . 1034 91 91 GLU H H 8.241 0.010 . 1035 91 91 GLU CA C 59.85 0.09 . 1036 91 91 GLU HA H 3.995 0.002 . 1037 91 91 GLU C C 177.70 0.00 . 1038 91 91 GLU CB C 30.39 0.09 . 1039 91 91 GLU HB2 H 1.958 0.062 . 1040 91 91 GLU HB3 H 2.274 0.000 . 1041 91 91 GLU CG C 38.32 0.00 . 1042 91 91 GLU HG2 H 2.283 0.000 . 1043 91 91 GLU HG3 H 2.283 0.000 . 1044 92 92 LEU N N 114.61 0.03 . 1045 92 92 LEU H H 8.706 0.010 . 1046 92 92 LEU CA C 58.00 0.11 . 1047 92 92 LEU HA H 3.896 0.012 . 1048 92 92 LEU C C 177.79 0.00 . 1049 92 92 LEU CB C 43.21 0.12 . 1050 92 92 LEU CG C 25.99 0.00 . 1051 92 92 LEU HG H 1.392 0.016 . 1052 92 92 LEU CD1 C 22.41 0.00 . 1053 92 92 LEU HD1 H 0.575 0.000 . 1054 92 92 LEU CD2 C 25.83 0.05 . 1055 92 92 LEU HD2 H 0.313 0.003 . 1056 92 92 LEU HB2 H 1.780 0.000 . 1057 92 92 LEU HB3 H 1.780 0.000 . 1058 93 93 ILE N N 113.58 0.05 . 1059 93 93 ILE H H 8.023 0.011 . 1060 93 93 ILE CA C 62.76 0.08 . 1061 93 93 ILE HA H 3.653 0.012 . 1062 93 93 ILE C C 176.77 0.00 . 1063 93 93 ILE CB C 37.42 0.05 . 1064 93 93 ILE HB H 1.716 0.008 . 1065 93 93 ILE CG1 C 27.83 0.18 . 1066 93 93 ILE HG12 H 1.073 0.004 . 1067 93 93 ILE HG13 H 0.195 0.023 . 1068 93 93 ILE CG2 C 15.76 0.19 . 1069 93 93 ILE HG2 H -0.119 0.007 . 1070 93 93 ILE CD1 C 13.27 0.11 . 1071 93 93 ILE HD1 H 0.570 0.008 . 1072 94 94 PHE N N 117.43 0.05 . 1073 94 94 PHE H H 7.066 0.010 . 1074 94 94 PHE CA C 62.62 0.05 . 1075 94 94 PHE HA H 4.065 0.000 . 1076 94 94 PHE C C 177.78 0.00 . 1077 94 94 PHE CB C 38.35 0.02 . 1078 94 94 PHE HB2 H 3.279 0.000 . 1079 94 94 PHE HB3 H 2.696 0.000 . 1080 94 94 PHE CZ C 128.97 0.00 . 1081 94 94 PHE HZ H 7.038 0.000 . 1082 94 94 PHE CD1 C 130.24 0.00 . 1083 94 94 PHE CD2 C 130.24 0.00 . 1084 94 94 PHE HD1 H 6.738 0.000 . 1085 94 94 PHE HD2 H 6.738 0.000 . 1086 94 94 PHE CE1 C 131.21 0.00 . 1087 94 94 PHE CE2 C 131.21 0.00 . 1088 94 94 PHE HE1 H 6.968 0.000 . 1089 94 94 PHE HE2 H 6.968 0.000 . 1090 95 95 LEU N N 117.24 0.04 . 1091 95 95 LEU H H 7.833 0.010 . 1092 95 95 LEU CA C 54.77 0.09 . 1093 95 95 LEU HA H 4.567 0.004 . 1094 95 95 LEU C C 176.72 0.00 . 1095 95 95 LEU CB C 41.23 0.07 . 1096 95 95 LEU HB2 H 2.148 0.015 . 1097 95 95 LEU HB3 H 1.863 0.012 . 1098 95 95 LEU CG C 27.20 0.14 . 1099 95 95 LEU HG H 1.682 0.002 . 1100 95 95 LEU CD1 C 25.77 0.06 . 1101 95 95 LEU HD1 H 0.814 0.005 . 1102 95 95 LEU CD2 C 23.10 0.11 . 1103 95 95 LEU HD2 H 0.948 0.001 . 1104 96 96 LYS N N 113.42 0.03 . 1105 96 96 LYS H H 6.726 0.010 . 1106 96 96 LYS CA C 56.84 0.06 . 1107 96 96 LYS HA H 3.867 0.013 . 1108 96 96 LYS C C 176.08 0.00 . 1109 96 96 LYS CB C 29.94 0.05 . 1110 96 96 LYS HB2 H 1.869 0.000 . 1111 96 96 LYS HB3 H 1.752 0.000 . 1112 96 96 LYS CG C 25.00 0.05 . 1113 96 96 LYS HG2 H 1.360 0.000 . 1114 96 96 LYS HG3 H 1.245 0.000 . 1115 96 96 LYS CD C 29.50 0.00 . 1116 96 96 LYS CE C 42.51 0.05 . 1117 96 96 LYS HD2 H 1.724 0.000 . 1118 96 96 LYS HD3 H 1.724 0.000 . 1119 96 96 LYS HE2 H 3.062 0.005 . 1120 96 96 LYS HE3 H 3.062 0.005 . 1121 97 97 SER N N 108.59 0.05 . 1122 97 97 SER H H 7.335 0.008 . 1123 97 97 SER CA C 60.24 0.02 . 1124 97 97 SER HA H 4.114 0.000 . 1125 97 97 SER C C 177.29 0.00 . 1126 97 97 SER CB C 65.03 0.11 . 1127 97 97 SER HB2 H 3.891 0.000 . 1128 97 97 SER HB3 H 3.340 0.000 . 1129 98 98 LYS N N 125.86 0.03 . 1130 98 98 LYS H H 8.910 0.013 . 1131 98 98 LYS CA C 55.69 0.08 . 1132 98 98 LYS HA H 4.614 0.016 . 1133 98 98 LYS C C 175.59 0.00 . 1134 98 98 LYS CB C 32.37 0.07 . 1135 98 98 LYS HB2 H 2.232 0.005 . 1136 98 98 LYS HB3 H 1.829 0.007 . 1137 98 98 LYS CG C 25.35 0.12 . 1138 98 98 LYS HG2 H 1.730 0.007 . 1139 98 98 LYS HG3 H 1.648 0.005 . 1140 98 98 LYS CD C 28.86 0.05 . 1141 98 98 LYS CE C 42.13 0.12 . 1142 98 98 LYS HD2 H 1.822 0.007 . 1143 98 98 LYS HD3 H 1.822 0.007 . 1144 98 98 LYS HE2 H 3.146 0.004 . 1145 98 98 LYS HE3 H 3.146 0.004 . 1146 99 99 GLU N N 117.88 0.08 . 1147 99 99 GLU H H 8.494 0.008 . 1148 99 99 GLU CA C 52.56 0.02 . 1149 99 99 GLU HA H 5.017 0.012 . 1150 99 99 GLU CB C 28.92 0.04 . 1151 99 99 GLU HB2 H 2.025 0.000 . 1152 99 99 GLU HB3 H 1.784 0.000 . 1153 99 99 GLU CG C 34.98 0.10 . 1154 99 99 GLU HG2 H 2.380 0.021 . 1155 99 99 GLU HG3 H 2.088 0.016 . 1156 100 100 PRO CA C 65.39 0.06 . 1157 100 100 PRO HA H 3.857 0.009 . 1158 100 100 PRO C C 177.87 0.00 . 1159 100 100 PRO CB C 31.52 0.06 . 1160 100 100 PRO HB2 H 1.913 0.000 . 1161 100 100 PRO HB3 H 1.737 0.000 . 1162 100 100 PRO CG C 28.00 0.02 . 1163 100 100 PRO HG2 H 2.237 0.000 . 1164 100 100 PRO HG3 H 2.079 0.000 . 1165 100 100 PRO CD C 50.69 0.08 . 1166 100 100 PRO HD2 H 3.577 0.000 . 1167 100 100 PRO HD3 H 3.300 0.000 . 1168 101 101 GLY N N 104.91 0.04 . 1169 101 101 GLY H H 8.471 0.010 . 1170 101 101 GLY CA C 47.36 0.05 . 1171 101 101 GLY HA2 H 3.800 0.000 . 1172 101 101 GLY C C 176.83 0.00 . 1173 102 102 ARG N N 120.06 0.08 . 1174 102 102 ARG H H 7.304 0.010 . 1175 102 102 ARG CA C 57.56 0.05 . 1176 102 102 ARG HA H 4.059 0.010 . 1177 102 102 ARG C C 177.80 0.00 . 1178 102 102 ARG CB C 29.55 0.02 . 1179 102 102 ARG HB2 H 1.914 0.000 . 1180 102 102 ARG HB3 H 1.826 0.000 . 1181 102 102 ARG CG C 26.43 0.00 . 1182 102 102 ARG CD C 42.41 0.00 . 1183 102 102 ARG HD2 H 3.231 0.000 . 1184 102 102 ARG HD3 H 3.162 0.000 . 1185 102 102 ARG HG2 H 1.728 0.000 . 1186 102 102 ARG HG3 H 1.728 0.000 . 1187 103 103 VAL N N 119.37 0.02 . 1188 103 103 VAL H H 7.487 0.010 . 1189 103 103 VAL CA C 67.63 0.16 . 1190 103 103 VAL HA H 3.232 0.004 . 1191 103 103 VAL C C 177.63 0.00 . 1192 103 103 VAL CB C 31.41 0.05 . 1193 103 103 VAL HB H 2.141 0.009 . 1194 103 103 VAL CG1 C 22.26 0.06 . 1195 103 103 VAL HG1 H 0.855 0.002 . 1196 103 103 VAL CG2 C 21.18 0.13 . 1197 103 103 VAL HG2 H 0.785 0.005 . 1198 104 104 PHE N N 115.57 0.04 . 1199 104 104 PHE H H 8.195 0.012 . 1200 104 104 PHE CA C 63.18 0.07 . 1201 104 104 PHE HA H 3.706 0.004 . 1202 104 104 PHE C C 178.31 0.00 . 1203 104 104 PHE CB C 39.54 0.06 . 1204 104 104 PHE HB2 H 3.143 0.006 . 1205 104 104 PHE HB3 H 3.060 0.000 . 1206 104 104 PHE CZ C 128.84 0.04 . 1207 104 104 PHE HZ H 6.988 0.002 . 1208 104 104 PHE CD1 C 131.46 0.00 . 1209 104 104 PHE CD2 C 131.46 0.00 . 1210 104 104 PHE HD1 H 7.331 0.000 . 1211 104 104 PHE HD2 H 7.331 0.000 . 1212 104 104 PHE CE1 C 130.96 0.10 . 1213 104 104 PHE CE2 C 130.96 0.10 . 1214 104 104 PHE HE1 H 6.884 0.002 . 1215 104 104 PHE HE2 H 6.884 0.002 . 1216 105 105 ILE N N 116.72 0.03 . 1217 105 105 ILE H H 7.378 0.011 . 1218 105 105 ILE CA C 64.78 0.09 . 1219 105 105 ILE HA H 3.647 0.012 . 1220 105 105 ILE C C 178.10 0.00 . 1221 105 105 ILE CB C 38.45 0.12 . 1222 105 105 ILE HB H 1.790 0.014 . 1223 105 105 ILE CG1 C 29.30 0.04 . 1224 105 105 ILE HG12 H 1.736 0.003 . 1225 105 105 ILE HG13 H 1.216 0.019 . 1226 105 105 ILE CG2 C 17.20 0.14 . 1227 105 105 ILE HG2 H 0.943 0.002 . 1228 105 105 ILE CD1 C 13.15 0.10 . 1229 105 105 ILE HD1 H 0.826 0.009 . 1230 106 106 ASP N N 119.70 0.03 . 1231 106 106 ASP H H 8.383 0.009 . 1232 106 106 ASP CA C 57.66 0.03 . 1233 106 106 ASP HA H 4.423 0.005 . 1234 106 106 ASP C C 179.86 0.00 . 1235 106 106 ASP CB C 40.37 0.03 . 1236 106 106 ASP HB2 H 2.743 0.027 . 1237 106 106 ASP HB3 H 2.458 0.007 . 1238 107 107 ILE N N 120.52 0.06 . 1239 107 107 ILE H H 8.804 0.010 . 1240 107 107 ILE CA C 63.23 0.11 . 1241 107 107 ILE HA H 3.830 0.005 . 1242 107 107 ILE C C 177.58 0.00 . 1243 107 107 ILE CB C 35.34 0.09 . 1244 107 107 ILE HB H 2.037 0.017 . 1245 107 107 ILE CG1 C 29.45 0.11 . 1246 107 107 ILE HG12 H 1.649 0.006 . 1247 107 107 ILE HG13 H 1.288 0.003 . 1248 107 107 ILE CG2 C 18.29 0.11 . 1249 107 107 ILE HG2 H 0.721 0.004 . 1250 107 107 ILE CD1 C 10.29 0.14 . 1251 107 107 ILE HD1 H 0.831 0.007 . 1252 108 108 VAL N N 120.69 0.03 . 1253 108 108 VAL H H 8.048 0.008 . 1254 108 108 VAL CA C 68.20 0.08 . 1255 108 108 VAL HA H 3.421 0.009 . 1256 108 108 VAL C C 177.65 0.00 . 1257 108 108 VAL CB C 31.19 0.05 . 1258 108 108 VAL HB H 2.214 0.005 . 1259 108 108 VAL CG1 C 23.93 0.15 . 1260 108 108 VAL HG1 H 1.106 0.004 . 1261 108 108 VAL CG2 C 21.40 0.04 . 1262 108 108 VAL HG2 H 0.927 0.008 . 1263 109 109 ASP N N 119.68 0.05 . 1264 109 109 ASP H H 8.332 0.010 . 1265 109 109 ASP CA C 57.84 0.02 . 1266 109 109 ASP HA H 4.378 0.005 . 1267 109 109 ASP C C 179.48 0.00 . 1268 109 109 ASP CB C 40.50 0.09 . 1269 109 109 ASP HB2 H 2.890 0.007 . 1270 109 109 ASP HB3 H 2.519 0.006 . 1271 110 110 LEU N N 121.26 0.04 . 1272 110 110 LEU H H 7.930 0.010 . 1273 110 110 LEU CA C 58.20 0.06 . 1274 110 110 LEU HA H 3.977 0.005 . 1275 110 110 LEU C C 178.38 0.00 . 1276 110 110 LEU CB C 41.68 0.05 . 1277 110 110 LEU HB2 H 2.002 0.001 . 1278 110 110 LEU HB3 H 1.085 0.012 . 1279 110 110 LEU CG C 25.95 0.05 . 1280 110 110 LEU HG H 2.007 0.004 . 1281 110 110 LEU CD1 C 24.40 0.08 . 1282 110 110 LEU HD1 H 0.797 0.005 . 1283 110 110 LEU CD2 C 25.80 0.08 . 1284 110 110 LEU HD2 H 0.677 0.005 . 1285 111 111 VAL N N 120.32 0.06 . 1286 111 111 VAL H H 7.999 0.010 . 1287 111 111 VAL CA C 66.73 0.11 . 1288 111 111 VAL HA H 3.240 0.004 . 1289 111 111 VAL C C 177.60 0.00 . 1290 111 111 VAL CB C 31.17 0.06 . 1291 111 111 VAL HB H 2.205 0.015 . 1292 111 111 VAL CG1 C 24.73 0.13 . 1293 111 111 VAL HG1 H 0.980 0.005 . 1294 111 111 VAL CG2 C 22.67 0.02 . 1295 111 111 VAL HG2 H 0.932 0.005 . 1296 112 112 LYS N N 118.15 0.02 . 1297 112 112 LYS H H 8.264 0.006 . 1298 112 112 LYS CA C 59.74 0.11 . 1299 112 112 LYS HA H 3.619 0.005 . 1300 112 112 LYS C C 177.25 0.00 . 1301 112 112 LYS CB C 32.37 0.10 . 1302 112 112 LYS HB2 H 1.851 0.001 . 1303 112 112 LYS HB3 H 1.804 0.001 . 1304 112 112 LYS CG C 26.51 0.00 . 1305 112 112 LYS HG2 H 1.654 0.034 . 1306 112 112 LYS HG3 H 1.268 0.000 . 1307 112 112 LYS CD C 29.48 0.15 . 1308 112 112 LYS CE C 41.99 0.02 . 1309 112 112 LYS HD2 H 1.777 0.005 . 1310 112 112 LYS HD3 H 1.777 0.005 . 1311 112 112 LYS HE2 H 2.948 0.004 . 1312 112 112 LYS HE3 H 2.948 0.004 . 1313 113 113 LYS N N 117.66 0.03 . 1314 113 113 LYS H H 7.474 0.010 . 1315 113 113 LYS CA C 58.72 0.10 . 1316 113 113 LYS HA H 3.841 0.007 . 1317 113 113 LYS C C 178.45 0.00 . 1318 113 113 LYS CB C 32.77 0.09 . 1319 113 113 LYS CG C 24.45 0.06 . 1320 113 113 LYS HG2 H 0.302 0.006 . 1321 113 113 LYS HG3 H 0.981 0.000 . 1322 113 113 LYS CD C 29.69 0.07 . 1323 113 113 LYS HD2 H 1.399 0.005 . 1324 113 113 LYS HD3 H 1.203 0.003 . 1325 113 113 LYS CE C 42.04 0.15 . 1326 113 113 LYS HB2 H 1.602 0.003 . 1327 113 113 LYS HB3 H 1.586 0.015 . 1328 113 113 LYS HE2 H 2.672 0.002 . 1329 113 113 LYS HE3 H 2.672 0.002 . 1330 114 114 TYR N N 115.14 0.04 . 1331 114 114 TYR H H 7.912 0.010 . 1332 114 114 TYR CA C 59.66 0.08 . 1333 114 114 TYR HA H 4.553 0.009 . 1334 114 114 TYR C C 175.41 0.00 . 1335 114 114 TYR CB C 39.41 0.07 . 1336 114 114 TYR HB2 H 2.407 0.018 . 1337 114 114 TYR HB3 H 3.209 0.016 . 1338 114 114 TYR CD1 C 133.58 0.00 . 1339 114 114 TYR CD2 C 133.58 0.00 . 1340 114 114 TYR HD1 H 7.039 0.000 . 1341 114 114 TYR HD2 H 7.039 0.000 . 1342 114 114 TYR CE1 C 117.32 0.00 . 1343 114 114 TYR CE2 C 117.32 0.00 . 1344 114 114 TYR HE1 H 6.800 0.000 . 1345 114 114 TYR HE2 H 6.800 0.000 . 1346 115 115 ALA N N 126.08 0.09 . 1347 115 115 ALA H H 8.535 0.008 . 1348 115 115 ALA CA C 52.48 0.14 . 1349 115 115 ALA HA H 4.751 0.009 . 1350 115 115 ALA C C 173.61 0.00 . 1351 115 115 ALA CB C 17.94 0.09 . 1352 115 115 ALA HB H 1.454 0.012 . 1353 116 116 ASP N N 117.70 0.04 . 1354 116 116 ASP H H 7.414 0.011 . 1355 116 116 ASP CA C 53.11 0.07 . 1356 116 116 ASP HA H 4.855 0.003 . 1357 116 116 ASP C C 176.16 0.00 . 1358 116 116 ASP CB C 42.13 0.18 . 1359 116 116 ASP HB2 H 3.144 0.004 . 1360 116 116 ASP HB3 H 3.144 0.004 . 1361 117 117 GLU N N 118.35 0.03 . 1362 117 117 GLU H H 8.829 0.005 . 1363 117 117 GLU CA C 59.83 0.15 . 1364 117 117 GLU HA H 4.000 0.003 . 1365 117 117 GLU C C 178.65 0.00 . 1366 117 117 GLU CB C 29.73 0.14 . 1367 117 117 GLU HB2 H 2.162 0.008 . 1368 117 117 GLU HB3 H 2.162 0.008 . 1369 117 117 GLU HG2 H 2.360 0.011 . 1370 117 117 GLU HG3 H 2.351 0.000 . 1371 118 118 LYS N N 122.48 0.03 . 1372 118 118 LYS H H 8.217 0.012 . 1373 118 118 LYS CA C 60.04 0.10 . 1374 118 118 LYS HA H 4.093 0.008 . 1375 118 118 LYS C C 179.74 0.00 . 1376 118 118 LYS CB C 31.89 0.20 . 1377 118 118 LYS HB2 H 2.006 0.023 . 1378 118 118 LYS HB3 H 1.999 0.018 . 1379 118 118 LYS CG C 25.30 0.01 . 1380 118 118 LYS HG2 H 1.601 0.007 . 1381 118 118 LYS HG3 H 1.516 0.005 . 1382 118 118 LYS CD C 29.32 0.02 . 1383 118 118 LYS CE C 42.18 0.03 . 1384 118 118 LYS HD2 H 1.779 0.003 . 1385 118 118 LYS HD3 H 1.779 0.003 . 1386 118 118 LYS HE2 H 3.064 0.010 . 1387 118 118 LYS HE3 H 3.064 0.010 . 1388 119 119 ALA N N 124.99 0.04 . 1389 119 119 ALA H H 8.667 0.011 . 1390 119 119 ALA CA C 54.96 0.04 . 1391 119 119 ALA HA H 4.532 0.006 . 1392 119 119 ALA C C 180.45 0.00 . 1393 119 119 ALA CB C 18.84 0.09 . 1394 119 119 ALA HB H 1.471 0.009 . 1395 120 120 GLY N N 107.12 0.09 . 1396 120 120 GLY H H 8.293 0.011 . 1397 120 120 GLY CA C 47.96 0.08 . 1398 120 120 GLY HA2 H 3.597 0.008 . 1399 120 120 GLY HA3 H 3.758 0.008 . 1400 120 120 GLY C C 174.61 0.00 . 1401 121 121 LYS N N 122.48 0.04 . 1402 121 121 LYS H H 8.123 0.012 . 1403 121 121 LYS CA C 59.66 0.05 . 1404 121 121 LYS HA H 4.179 0.005 . 1405 121 121 LYS C C 179.77 0.00 . 1406 121 121 LYS CB C 32.70 0.07 . 1407 121 121 LYS CG C 25.52 0.00 . 1408 121 121 LYS HG2 H 1.705 0.001 . 1409 121 121 LYS HG3 H 1.558 0.008 . 1410 121 121 LYS CD C 29.44 0.00 . 1411 121 121 LYS CE C 42.27 0.00 . 1412 121 121 LYS HB2 H 2.046 0.004 . 1413 121 121 LYS HB3 H 2.046 0.004 . 1414 121 121 LYS HD2 H 1.773 0.004 . 1415 121 121 LYS HD3 H 1.773 0.004 . 1416 121 121 LYS HE2 H 3.036 0.005 . 1417 121 121 LYS HE3 H 3.036 0.005 . 1418 122 122 PHE N N 121.84 0.05 . 1419 122 122 PHE H H 8.152 0.008 . 1420 122 122 PHE CA C 61.16 0.07 . 1421 122 122 PHE HA H 4.376 0.010 . 1422 122 122 PHE C C 178.03 0.00 . 1423 122 122 PHE CB C 38.97 0.07 . 1424 122 122 PHE CZ C 129.59 0.00 . 1425 122 122 PHE HZ H 6.988 0.000 . 1426 122 122 PHE HB2 H 3.417 0.000 . 1427 122 122 PHE HB3 H 3.419 0.014 . 1428 122 122 PHE CD1 C 131.93 0.00 . 1429 122 122 PHE CD2 C 131.93 0.00 . 1430 122 122 PHE HD1 H 7.240 0.000 . 1431 122 122 PHE HD2 H 7.240 0.000 . 1432 122 122 PHE CE1 C 130.84 0.00 . 1433 122 122 PHE CE2 C 130.84 0.00 . 1434 122 122 PHE HE1 H 7.101 0.000 . 1435 122 122 PHE HE2 H 7.101 0.000 . 1436 123 123 VAL N N 119.55 0.01 . 1437 123 123 VAL H H 8.797 0.012 . 1438 123 123 VAL CA C 67.23 0.16 . 1439 123 123 VAL HA H 3.304 0.018 . 1440 123 123 VAL C C 176.50 0.00 . 1441 123 123 VAL CB C 31.54 0.14 . 1442 123 123 VAL HB H 2.296 0.007 . 1443 123 123 VAL CG1 C 24.80 0.12 . 1444 123 123 VAL HG1 H 1.357 0.004 . 1445 123 123 VAL CG2 C 20.30 0.11 . 1446 123 123 VAL HG2 H 0.858 0.009 . 1447 124 124 ASN N N 117.65 0.05 . 1448 124 124 ASN H H 8.695 0.010 . 1449 124 124 ASN CA C 57.50 0.03 . 1450 124 124 ASN HA H 4.206 0.009 . 1451 124 124 ASN C C 178.48 0.00 . 1452 124 124 ASN CB C 39.81 0.06 . 1453 124 124 ASN HB2 H 2.934 0.006 . 1454 124 124 ASN HB3 H 2.988 0.007 . 1455 124 124 ASN ND2 N 112.19 0.00 . 1456 124 124 ASN HD21 H 7.539 0.000 . 1457 124 124 ASN HD22 H 6.747 0.000 . 1458 125 125 GLY N N 106.45 0.03 . 1459 125 125 GLY H H 8.111 0.011 . 1460 125 125 GLY CA C 47.42 0.13 . 1461 125 125 GLY HA2 H 3.822 0.008 . 1462 125 125 GLY HA3 H 4.134 0.008 . 1463 125 125 GLY C C 176.73 0.00 . 1464 126 126 VAL N N 123.33 0.04 . 1465 126 126 VAL H H 7.749 0.012 . 1466 126 126 VAL CA C 66.45 0.08 . 1467 126 126 VAL HA H 3.761 0.010 . 1468 126 126 VAL C C 177.73 0.00 . 1469 126 126 VAL CB C 32.07 0.03 . 1470 126 126 VAL HB H 1.691 0.007 . 1471 126 126 VAL CG1 C 22.26 0.13 . 1472 126 126 VAL HG1 H 0.868 0.005 . 1473 126 126 VAL CG2 C 22.49 0.11 . 1474 126 126 VAL HG2 H 0.491 0.004 . 1475 127 127 LEU N N 119.76 0.03 . 1476 127 127 LEU H H 8.884 0.010 . 1477 127 127 LEU CA C 57.74 0.07 . 1478 127 127 LEU HA H 3.922 0.004 . 1479 127 127 LEU C C 178.95 0.00 . 1480 127 127 LEU CB C 41.59 0.03 . 1481 127 127 LEU HB2 H 1.588 0.025 . 1482 127 127 LEU HB3 H 1.379 0.016 . 1483 127 127 LEU CG C 26.04 0.07 . 1484 127 127 LEU HG H 1.393 0.007 . 1485 127 127 LEU CD1 C 23.62 0.06 . 1486 127 127 LEU HD1 H 0.680 0.003 . 1487 127 127 LEU CD2 C 24.43 0.10 . 1488 127 127 LEU HD2 H 0.309 0.012 . 1489 128 128 SER N N 113.59 0.02 . 1490 128 128 SER H H 8.451 0.009 . 1491 128 128 SER CA C 62.85 0.12 . 1492 128 128 SER HA H 4.374 0.011 . 1493 128 128 SER C C 175.92 0.00 . 1494 128 128 SER CB C 63.00 0.10 . 1495 128 128 SER HB2 H 4.125 0.006 . 1496 128 128 SER HB3 H 3.912 0.008 . 1497 129 129 ALA N N 125.33 0.09 . 1498 129 129 ALA H H 7.567 0.011 . 1499 129 129 ALA CA C 55.40 0.08 . 1500 129 129 ALA HA H 4.142 0.004 . 1501 129 129 ALA C C 180.77 0.00 . 1502 129 129 ALA CB C 18.28 0.06 . 1503 129 129 ALA HB H 1.659 0.012 . 1504 130 130 ILE N N 119.24 0.06 . 1505 130 130 ILE H H 8.246 0.005 . 1506 130 130 ILE CA C 64.90 0.09 . 1507 130 130 ILE HA H 2.803 0.011 . 1508 130 130 ILE C C 179.94 0.00 . 1509 130 130 ILE CB C 38.97 0.03 . 1510 130 130 ILE HB H 1.810 0.000 . 1511 130 130 ILE HG12 H 1.134 0.000 . 1512 130 130 ILE CG2 C 17.28 0.00 . 1513 130 130 ILE HG2 H 0.795 0.000 . 1514 130 130 ILE CD1 C 14.57 0.00 . 1515 130 130 ILE HD1 H 0.778 0.019 . 1516 131 131 TYR N N 120.52 0.10 . 1517 131 131 TYR H H 8.810 0.011 . 1518 131 131 TYR CA C 62.25 0.07 . 1519 131 131 TYR HA H 4.289 0.000 . 1520 131 131 TYR C C 176.92 0.00 . 1521 131 131 TYR CB C 39.46 0.08 . 1522 131 131 TYR HB2 H 3.302 0.000 . 1523 131 131 TYR HB3 H 3.302 0.000 . 1524 131 131 TYR CD1 C 132.59 0.00 . 1525 131 131 TYR CD2 C 132.59 0.00 . 1526 131 131 TYR HD1 H 7.077 0.000 . 1527 131 131 TYR HD2 H 7.077 0.000 . 1528 131 131 TYR CE1 C 118.65 0.00 . 1529 131 131 TYR CE2 C 118.65 0.00 . 1530 131 131 TYR HE1 H 6.842 0.000 . 1531 131 131 TYR HE2 H 6.842 0.000 . 1532 132 132 LYS N N 118.15 0.04 . 1533 132 132 LYS H H 8.505 0.012 . 1534 132 132 LYS CA C 59.55 0.04 . 1535 132 132 LYS HA H 3.957 0.005 . 1536 132 132 LYS C C 179.20 0.00 . 1537 132 132 LYS CB C 32.35 0.01 . 1538 132 132 LYS HB2 H 1.974 0.000 . 1539 132 132 LYS HB3 H 1.913 0.000 . 1540 132 132 LYS CG C 25.52 0.00 . 1541 132 132 LYS HG2 H 1.614 0.000 . 1542 132 132 LYS HG3 H 1.456 0.000 . 1543 132 132 LYS CD C 29.29 0.00 . 1544 132 132 LYS CE C 42.23 0.00 . 1545 132 132 LYS HD2 H 1.697 0.000 . 1546 132 132 LYS HD3 H 1.697 0.000 . 1547 132 132 LYS HE2 H 2.972 0.008 . 1548 132 132 LYS HE3 H 2.972 0.008 . 1549 133 133 ALA N N 120.88 0.05 . 1550 133 133 ALA H H 7.613 0.012 . 1551 133 133 ALA CA C 54.77 0.05 . 1552 133 133 ALA HA H 4.161 0.007 . 1553 133 133 ALA C C 179.43 0.00 . 1554 133 133 ALA CB C 18.52 0.07 . 1555 133 133 ALA HB H 1.628 0.009 . 1556 134 134 TYR N N 119.63 0.08 . 1557 134 134 TYR H H 7.871 0.011 . 1558 134 134 TYR CA C 60.28 0.04 . 1559 134 134 TYR HA H 4.350 0.016 . 1560 134 134 TYR C C 178.80 0.00 . 1561 134 134 TYR CB C 38.74 0.04 . 1562 134 134 TYR HB2 H 3.070 0.004 . 1563 134 134 TYR HB3 H 3.096 0.000 . 1564 134 134 TYR CD1 C 133.27 0.00 . 1565 134 134 TYR CD2 C 133.27 0.00 . 1566 134 134 TYR HD1 H 6.963 0.000 . 1567 134 134 TYR HD2 H 6.963 0.000 . 1568 134 134 TYR CE1 C 118.09 0.00 . 1569 134 134 TYR CE2 C 118.09 0.00 . 1570 134 134 TYR HE1 H 6.760 0.000 . 1571 134 134 TYR HE2 H 6.760 0.000 . 1572 135 135 ILE N N 118.40 0.08 . 1573 135 135 ILE H H 8.269 0.011 . 1574 135 135 ILE CA C 62.54 0.07 . 1575 135 135 ILE HA H 3.644 0.009 . 1576 135 135 ILE C C 178.03 0.00 . 1577 135 135 ILE CB C 37.39 0.03 . 1578 135 135 ILE HB H 1.782 0.003 . 1579 135 135 ILE CG1 C 26.88 0.07 . 1580 135 135 ILE CG2 C 17.83 0.12 . 1581 135 135 ILE HG2 H 0.692 0.002 . 1582 135 135 ILE CD1 C 12.18 0.12 . 1583 135 135 ILE HD1 H 0.688 0.010 . 1584 135 135 ILE HG12 H 1.151 0.004 . 1585 135 135 ILE HG13 H 1.151 0.004 . 1586 136 136 THR N N 113.33 0.05 . 1587 136 136 THR H H 7.681 0.006 . 1588 136 136 THR CA C 63.61 0.07 . 1589 136 136 THR HA H 4.204 0.006 . 1590 136 136 THR C C 175.15 0.00 . 1591 136 136 THR CB C 69.58 0.05 . 1592 136 136 THR HB H 4.303 0.000 . 1593 136 136 THR HG2 H 1.265 0.003 . 1594 137 137 SER N N 116.61 0.05 . 1595 137 137 SER H H 7.716 0.004 . 1596 137 137 SER CA C 59.19 0.03 . 1597 137 137 SER CB C 63.89 0.04 . 1598 138 138 SER N N 117.27 0.05 . 1599 138 138 SER H H 7.932 0.010 . 1600 139 139 LYS CA C 56.57 0.06 . 1601 139 139 LYS C C 176.49 0.00 . 1602 139 139 LYS CB C 32.94 0.01 . 1603 139 139 LYS CG C 24.76 0.00 . 1604 139 139 LYS CD C 29.07 0.00 . 1605 139 139 LYS CE C 42.21 0.00 . 1606 140 140 GLU N N 121.02 0.04 . 1607 140 140 GLU H H 8.159 0.008 . 1608 140 140 GLU CA C 56.50 0.07 . 1609 140 140 GLU CB C 30.44 0.05 . 1610 140 140 GLU CG C 36.34 0.00 . 1611 141 141 GLU N N 122.38 0.08 . 1612 141 141 GLU H H 8.294 0.002 . 1613 141 141 GLU CA C 56.43 0.05 . 1614 141 141 GLU HA H 4.311 0.000 . 1615 141 141 GLU C C 176.03 0.00 . 1616 141 141 GLU CB C 30.56 0.04 . 1617 141 141 GLU CG C 36.29 0.00 . 1618 141 141 GLU HB2 H 2.263 0.000 . 1619 141 141 GLU HB3 H 2.263 0.000 . 1620 142 142 LYS N N 123.67 0.05 . 1621 142 142 LYS H H 8.309 0.015 . 1622 142 142 LYS CA C 54.14 0.00 . 1623 142 142 LYS HA H 4.659 0.000 . 1624 142 142 LYS CB C 32.78 0.00 . 1625 142 142 LYS HG2 H 1.467 0.000 . 1626 142 142 LYS HG3 H 1.467 0.000 . 1627 142 142 LYS HD2 H 1.790 0.000 . 1628 142 142 LYS HD3 H 1.790 0.000 . 1629 143 143 PRO CA C 63.50 0.11 . 1630 143 143 PRO HA H 4.479 0.015 . 1631 143 143 PRO C C 176.27 0.00 . 1632 143 143 PRO CB C 32.15 0.06 . 1633 143 143 PRO HB2 H 2.336 0.000 . 1634 143 143 PRO HB3 H 2.038 0.000 . 1635 143 143 PRO CG C 27.36 0.00 . 1636 143 143 PRO HG2 H 1.990 0.000 . 1637 143 143 PRO CD C 50.86 0.00 . 1638 143 143 PRO HD2 H 3.814 0.000 . 1639 143 143 PRO HD3 H 3.716 0.000 . 1640 144 144 SER N N 121.78 0.04 . 1641 144 144 SER H H 7.977 0.012 . 1642 144 144 SER CA C 59.97 0.00 . 1643 144 144 SER CB C 65.07 0.00 . 1644 145 145 LEU CA C 55.10 0.00 . 1645 145 145 LEU CB C 42.48 0.00 . 1646 146 146 LYS N N 122.32 0.02 . 1647 146 146 LYS H H 8.285 0.007 . 1648 147 147 SER CA C 58.26 0.06 . 1649 148 148 GLU N N 127.73 0.05 . 1650 148 148 GLU H H 7.977 0.013 . 1651 148 148 GLU CB C 31.30 0.00 . 1652 148 148 GLU HB2 H 1.924 0.000 . 1653 148 148 GLU HB3 H 1.924 0.000 . 1654 148 148 GLU HG2 H 2.184 0.000 . 1655 148 148 GLU HG3 H 2.184 0.000 . stop_ save_